Carbene‐Catalyzed Activation of Remote Nitrogen Atoms of (benz)imidazole‐derived aldimines for Enantioselective Synthesis of Heterocycles

<p>This folder /xyz_structures/ contains the geometries (in .xyz format together with the gas-phase energy, E)&nbsp;accompanying the paper</p> <p>&quot;Carbene‐Catalyzed Activation of Remote Nitrogen Atoms of (benz)imidazole‐derived aldimines for Enantioselective Synthesis of Heterocycles&quot;</p> <p>citation: X. Yang, Y. Xie, J. Xu, S. Ren, B. Mondal, L. Zhou, W. Tian, X. Zhang, L. Hao, Z. Jin, Y. R. Chi, Angew. Chem. Int. Ed. 2021, 60, 7906.</p> <p>Where conformers occur, they are always named from the lowest Gibbs energy to the highest in ascending order from c1 (sometimes omitted), c2, c3, ...</p> <p>This folder has the following structure and they correspond to the raw data in the SI:</p> <p>/DFT_optimized_structures/&nbsp;</p> <p>&nbsp; &nbsp; --&gt; contains DFT-optimized structures for the computational study of the mechanism for the reaction between intermediates IV-3b/IV-3ac and isatin substrate 2b.</p> <p>/DI-AS_analysis/&nbsp;</p> <p>&nbsp; &nbsp; --&gt; structures along the IRC pathways for Si-ts1 (in subfolder /Si-ts1/) and Re-ts1 (in subfolder /Re-ts1/) taken for distortion interaction-activation strain (DI-AS) model analysis.</p> <p>&nbsp; &nbsp; --&gt; structures along the IRC points are named p&lt;num&gt;.xyz where &lt;num&gt; denotes number of points along the IRC from the TS; fragments results from each point are denoted p&lt;num&gt;_f1.xyz and p&lt;num&gt;_f2.xyz. For example, the first point along the IRC is named p1.xyz and its component fragments are denoted p1_f1.xyz and p2_f2.xyz.</p>